Information card for entry 2105219

Structure parameters

• Formula: C14 H18 N O5.5 S
• Calculated formula: C14 H18 N O5.5 S
• SMILES: S(=O)(=O)([O-])c1ccc(O)cc1.Oc1ccc(cc1)CC[NH3+].O
• Title of publication: 42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation
• Authors of publication: Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: 453 - 464
• a: 7.6261 ± 0.0005 Å
• b: 34.974 ± 0.002 Å
• c: 10.9159 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2911.4 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.751
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No